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]piperidin-4-ol

C31H36ClF6N7O2 — CID 59614319

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]piperidin-4-ol

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]piperidin-4-ol (PubChem CID 59614319) has the molecular formula C31H36ClF6N7O2 and a molecular weight of 688.12 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]piperidin-4-ol.

Molecular Properties

• Compound Name: 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]piperidin-4-ol
• PubChem CID: 59614319
• Molecular Formula: C31H36ClF6N7O2
• Molecular Weight: 688.12 g/mol
• Exact Mass: 687.25
• IUPAC Name: 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]piperidin-4-ol
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCCO)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
• InChI: InChI=1S/C31H36ClF6N7O2/c1-2-23-13-24(18-44(23)27-26(32)16-41-29(42-27)43-7-5-25(47)6-8-43)45(28-39-14-19(15-40-28)4-3-9-46)17-20-10-21(30(33,34)35)12-22(11-20)31(36,37)38/h10-12,14-16,23-25,46-47H,2-9,13,17-18H2,1H3/t23-,24+/m1/s1
• InChIKey: IUBVSGMAPXGGLG-RPWUZVMVSA-N
• XLogP: 5.91
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.12
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]piperidin-4-ol?

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]piperidin-4-ol (CID 59614319) 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]piperidin-4-ol.

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]piperidin-4-ol?

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]piperidin-4-ol is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCCO)cn2)CN1c1nc(N2CCC(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]piperidin-4-ol?

The InChIKey is IUBVSGMAPXGGLG-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H36ClF6N7O2/c1-2-23-13-24(18-44(23)27-26(32)16-41-29(42-27)43-7-5-25(47)6-8-43)45(28-39-14-19(15-40-28)4-3-9-46)17-20-10-21(30(33,34)35)12-22(11-20)31(36,37)38/h10-12,14-16,23-25,46-47H,2-9,13,17-18H2,1H3/t23-,24+/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]piperidin-4-ol?

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]piperidin-4-ol has a molecular weight of 688.12 g/mol, XLogP of 5.91, 10 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]piperidin-4-ol is sourced from PubChem (CID 59614319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).