1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid

C34H38ClF6N7O3 — CID 42633531

IUPAC1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1C[C@H](C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl
InChIInChI=1S/C34H38ClF6N7O3/c1-2-25-14-22(19-48(25)30-28(35)18-44-32(45-30)47-5-3-21(4-6-47)31(49)50)27(29-42-16-26(17-43-29)46-7-9-51-10-8-46)13-20-11-23(33(36,37)38)15-24(12-20)34(39,40)41/h11-12,15-18,21-22,25,27H,2-10,13-14,19H2,1H3,(H,49,50)/t22-,25+,27?/m0/s1
InChIKeyFCWUDWGEVXNAQZ-CFBGBLEJSA-N
MW742.16 g/mol
LogP6.73
Rot. Bonds9

About 1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 42633531) has the molecular formula C34H38ClF6N7O3 and a molecular weight of 742.16 g/mol. Its IUPAC name is 1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID42633531
Molecular FormulaC34H38ClF6N7O3
Molecular Weight742.16 g/mol
Exact Mass741.26
IUPAC Name1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1C[C@H](C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl
InChIInChI=1S/C34H38ClF6N7O3/c1-2-25-14-22(19-48(25)30-28(35)18-44-32(45-30)47-5-3-21(4-6-47)31(49)50)27(29-42-16-26(17-43-29)46-7-9-51-10-8-46)13-20-11-23(33(36,37)38)15-24(12-20)34(39,40)41/h11-12,15-18,21-22,25,27H,2-10,13-14,19H2,1H3,(H,49,50)/t22-,25+,27?/m0/s1
InChIKeyFCWUDWGEVXNAQZ-CFBGBLEJSA-N
XLogP6.73
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.16
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid (CID 42633531) is 1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid is CC[C@@H]1C[C@H](C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is FCWUDWGEVXNAQZ-CFBGBLEJSA-N. The full InChI is InChI=1S/C34H38ClF6N7O3/c1-2-25-14-22(19-48(25)30-28(35)18-44-32(45-30)47-5-3-21(4-6-47)31(49)50)27(29-42-16-26(17-43-29)46-7-9-51-10-8-46)13-20-11-23(33(36,37)38)15-24(12-20)34(39,40)41/h11-12,15-18,21-22,25,27H,2-10,13-14,19H2,1H3,(H,49,50)/t22-,25+,27?/m0/s1.
What are the key properties of 1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 742.16 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,4R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(5-morpholin-4-ylpyrimidin-2-yl)ethyl]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 42633531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).