1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid

C32H36F9N7O2 — CID 24759433

IUPAC1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
SMILESCCCN(CC1CC1)c1c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(C(=O)O)CC3)cn2)c(C(F)(F)F)nn1C
InChIInChI=1S/C32H36F9N7O2/c1-3-8-47(16-19-4-5-19)27-25(26(32(39,40)41)44-45(27)2)18-48(17-20-11-22(30(33,34)35)13-23(12-20)31(36,37)38)29-42-14-24(15-43-29)46-9-6-21(7-10-46)28(49)50/h11-15,19,21H,3-10,16-18H2,1-2H3,(H,49,50)
InChIKeyPLMFZMFIHVWXSI-UHFFFAOYSA-N
MW721.67 g/mol
LogP7.40
Rot. Bonds12

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (PubChem CID 24759433) has the molecular formula C32H36F9N7O2 and a molecular weight of 721.67 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
PubChem CID24759433
Molecular FormulaC32H36F9N7O2
Molecular Weight721.67 g/mol
Exact Mass721.28
IUPAC Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
SMILESCCCN(CC1CC1)c1c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(C(=O)O)CC3)cn2)c(C(F)(F)F)nn1C
InChIInChI=1S/C32H36F9N7O2/c1-3-8-47(16-19-4-5-19)27-25(26(32(39,40)41)44-45(27)2)18-48(17-20-11-22(30(33,34)35)13-23(12-20)31(36,37)38)29-42-14-24(15-43-29)46-9-6-21(7-10-46)28(49)50/h11-15,19,21H,3-10,16-18H2,1-2H3,(H,49,50)
InChIKeyPLMFZMFIHVWXSI-UHFFFAOYSA-N
XLogP7.40
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.67
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2H-tetrazol-5-amine
CID 24759322
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 87263186
ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
CID 87069603
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 10439489
ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
CID 86626495
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658007
5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopropen-1-ylmethyl)-N-(cyclopropylmethyl)-1-ethylpyrazolo[3,4-b]pyridin-6-amine
CID 149134115
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
CID 87141463
4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid
CID 46851926
2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxylic acid
CID 71539738
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 10258961
ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate
CID 86626788

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (CID 24759433) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is CCCN(CC1CC1)c1c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(C(=O)O)CC3)cn2)c(C(F)(F)F)nn1C.
What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
The InChIKey is PLMFZMFIHVWXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F9N7O2/c1-3-8-47(16-19-4-5-19)27-25(26(32(39,40)41)44-45(27)2)18-48(17-20-11-22(30(33,34)35)13-23(12-20)31(36,37)38)29-42-14-24(15-43-29)46-9-6-21(7-10-46)28(49)50/h11-15,19,21H,3-10,16-18H2,1-2H3,(H,49,50).
What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid has a molecular weight of 721.67 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 24759433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).