1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid

C32H36ClF6N7O3 — CID 59614345

IUPAC1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCCO)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl
InChIInChI=1S/C32H36ClF6N7O3/c1-2-24-13-25(18-45(24)27-26(33)16-42-30(43-27)44-7-5-21(6-8-44)28(48)49)46(29-40-14-19(15-41-29)4-3-9-47)17-20-10-22(31(34,35)36)12-23(11-20)32(37,38)39/h10-12,14-16,21,24-25,47H,2-9,13,17-18H2,1H3,(H,48,49)/t24-,25+/m1/s1
InChIKeyJRRCZLVHIQQGBF-RPBOFIJWSA-N
MW716.13 g/mol
LogP6.25
Rot. Bonds11

About 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 59614345) has the molecular formula C32H36ClF6N7O3 and a molecular weight of 716.13 g/mol. Its IUPAC name is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID59614345
Molecular FormulaC32H36ClF6N7O3
Molecular Weight716.13 g/mol
Exact Mass715.25
IUPAC Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCCO)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl
InChIInChI=1S/C32H36ClF6N7O3/c1-2-24-13-25(18-45(24)27-26(33)16-42-30(43-27)44-7-5-21(6-8-44)28(48)49)46(29-40-14-19(15-41-29)4-3-9-47)17-20-10-22(31(34,35)36)12-23(11-20)32(37,38)39/h10-12,14-16,21,24-25,47H,2-9,13,17-18H2,1H3,(H,48,49)/t24-,25+/m1/s1
InChIKeyJRRCZLVHIQQGBF-RPBOFIJWSA-N
XLogP6.25
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.13
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid (CID 59614345) is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCCO)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is JRRCZLVHIQQGBF-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H36ClF6N7O3/c1-2-24-13-25(18-45(24)27-26(33)16-42-30(43-27)44-7-5-21(6-8-44)28(48)49)46(29-40-14-19(15-41-29)4-3-9-47)17-20-10-22(31(34,35)36)12-23(11-20)32(37,38)39/h10-12,14-16,21,24-25,47H,2-9,13,17-18H2,1H3,(H,48,49)/t24-,25+/m1/s1.
What are the key properties of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 716.13 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59614345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).