(3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

C21H25ClF3N5O — CID 25098388

IUPAC(3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2nccc(C(F)(F)F)n2)CC1NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClF3N5O/c22-15-3-1-14(2-4-15)11-29-9-6-16(7-10-29)27-17-12-30(13-18(17)31)20-26-8-5-19(28-20)21(23,24)25/h1-5,8,16-18,27,31H,6-7,9-13H2/t17?,18-/m1/s1
InChIKeyWRTXJMZYBYULKS-QRWMCTBCSA-N
MW455.91 g/mol
LogP2.95
Rot. Bonds5

About (3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

(3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 25098388) has the molecular formula C21H25ClF3N5O and a molecular weight of 455.91 g/mol. Its IUPAC name is (3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID25098388
Molecular FormulaC21H25ClF3N5O
Molecular Weight455.91 g/mol
Exact Mass455.17
IUPAC Name(3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2nccc(C(F)(F)F)n2)CC1NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClF3N5O/c22-15-3-1-14(2-4-15)11-29-9-6-16(7-10-29)27-17-12-30(13-18(17)31)20-26-8-5-19(28-20)21(23,24)25/h1-5,8,16-18,27,31H,6-7,9-13H2/t17?,18-/m1/s1
InChIKeyWRTXJMZYBYULKS-QRWMCTBCSA-N
XLogP2.95
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (CID 25098388) is (3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is O[C@@H]1CN(c2nccc(C(F)(F)F)n2)CC1NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is WRTXJMZYBYULKS-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H25ClF3N5O/c22-15-3-1-14(2-4-15)11-29-9-6-16(7-10-29)27-17-12-30(13-18(17)31)20-26-8-5-19(28-20)21(23,24)25/h1-5,8,16-18,27,31H,6-7,9-13H2/t17?,18-/m1/s1.
What are the key properties of (3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
(3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 455.91 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 25098388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).