1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine

C29H37F3N4O2 — CID 157406437

IUPAC1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine
SMILESC=C(c1nc(C2CC2)nc(Cc2cccc(C(F)(F)F)c2)c1C)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1
InChIInChI=1S/C29H37F3N4O2/c1-18-25(16-20-5-4-6-22(15-20)29(30,31)32)34-28(21-7-8-21)35-27(18)19(2)36-12-9-23(10-13-36)33-24-11-14-38-17-26(24)37-3/h4-6,15,21,23-24,26,33H,2,7-14,16-17H2,1,3H3/t24-,26+/m0/s1
InChIKeyVGFAGQLNWIWEAY-AZGAKELHSA-N
MW530.64 g/mol
LogP5.10
Rot. Bonds8

About 1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine

1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine (PubChem CID 157406437) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine
PubChem CID157406437
Molecular FormulaC29H37F3N4O2
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Name1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine
SMILESC=C(c1nc(C2CC2)nc(Cc2cccc(C(F)(F)F)c2)c1C)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1
InChIInChI=1S/C29H37F3N4O2/c1-18-25(16-20-5-4-6-22(15-20)29(30,31)32)34-28(21-7-8-21)35-27(18)19(2)36-12-9-23(10-13-36)33-24-11-14-38-17-26(24)37-3/h4-6,15,21,23-24,26,33H,2,7-14,16-17H2,1,3H3/t24-,26+/m0/s1
InChIKeyVGFAGQLNWIWEAY-AZGAKELHSA-N
XLogP5.10
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]-[4-[[(1R,2R)-2-methoxycyclohexyl]methyl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
CID 161364624
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
CID 58035334
[6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 123541859
[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 148577546
[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 53326701
methyl N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate
CID 88890255
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 54597146
(6-benzyl-5-methylpyrimidin-4-yl)-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-[5-methyl-6-[(3-methylphenyl)methyl]pyrimidin-4-yl]methanone;[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]-[5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
CID 158470512
[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone
CID 149146291
N'-[(2Z)-1-[4-[[(4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
CID 88890468
[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone
CID 159079603
ethane;[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 143164077

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine?
The IUPAC name of 1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine (CID 157406437) is 1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine.
What is the SMILES notation for 1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine?
The canonical SMILES for 1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine is C=C(c1nc(C2CC2)nc(Cc2cccc(C(F)(F)F)c2)c1C)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1.
What is the InChIKey of 1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine?
The InChIKey is VGFAGQLNWIWEAY-AZGAKELHSA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-18-25(16-20-5-4-6-22(15-20)29(30,31)32)34-28(21-7-8-21)35-27(18)19(2)36-12-9-23(10-13-36)33-24-11-14-38-17-26(24)37-3/h4-6,15,21,23-24,26,33H,2,7-14,16-17H2,1,3H3/t24-,26+/m0/s1.
What are the key properties of 1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine?
1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine has a molecular weight of 530.64 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine is sourced from PubChem (CID 157406437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).