(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol

C23H29ClF3N5O — CID 69173485

IUPAC(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCc1nc(C(F)(F)F)nc(N2C[C@H](NC3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](O)C2)c1C
InChIInChI=1S/C23H29ClF3N5O/c1-14-15(2)28-22(23(25,26)27)30-21(14)32-12-19(20(33)13-32)29-18-7-9-31(10-8-18)11-16-3-5-17(24)6-4-16/h3-6,18-20,29,33H,7-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyOYKYNOZJQIHJIS-PMACEKPBSA-N
MW483.97 g/mol
LogP3.57
Rot. Bonds5

About (3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol

(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 69173485) has the molecular formula C23H29ClF3N5O and a molecular weight of 483.97 g/mol. Its IUPAC name is (3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID69173485
Molecular FormulaC23H29ClF3N5O
Molecular Weight483.97 g/mol
Exact Mass483.20
IUPAC Name(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCc1nc(C(F)(F)F)nc(N2C[C@H](NC3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](O)C2)c1C
InChIInChI=1S/C23H29ClF3N5O/c1-14-15(2)28-22(23(25,26)27)30-21(14)32-12-19(20(33)13-32)29-18-7-9-31(10-8-18)11-16-3-5-17(24)6-4-16/h3-6,18-20,29,33H,7-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyOYKYNOZJQIHJIS-PMACEKPBSA-N
XLogP3.57
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol (CID 69173485) is (3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol is Cc1nc(C(F)(F)F)nc(N2C[C@H](NC3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](O)C2)c1C.
What is the InChIKey of (3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is OYKYNOZJQIHJIS-PMACEKPBSA-N. The full InChI is InChI=1S/C23H29ClF3N5O/c1-14-15(2)28-22(23(25,26)27)30-21(14)32-12-19(20(33)13-32)29-18-7-9-31(10-8-18)11-16-3-5-17(24)6-4-16/h3-6,18-20,29,33H,7-13H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol?
(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 483.97 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 69173485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).