(1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol

C16H26F2N4O — CID 171159229

IUPAC(1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCC(F)(F)CC3)C2)n(C)n1
InChIInChI=1S/C16H26F2N4O/c1-10-19-15(22(2)21-10)11-3-4-14(23)13(9-11)20-12-5-7-16(17,18)8-6-12/h11-14,20,23H,3-9H2,1-2H3/t11-,13+,14+/m0/s1
InChIKeyACYLFFYBCLBZJW-IACUBPJLSA-N
MW328.41 g/mol
LogP2.29
Rot. Bonds3

About (1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol

(1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol (PubChem CID 171159229) has the molecular formula C16H26F2N4O and a molecular weight of 328.41 g/mol. Its IUPAC name is (1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
PubChem CID171159229
Molecular FormulaC16H26F2N4O
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Name(1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCC(F)(F)CC3)C2)n(C)n1
InChIInChI=1S/C16H26F2N4O/c1-10-19-15(22(2)21-10)11-3-4-14(23)13(9-11)20-12-5-7-16(17,18)8-6-12/h11-14,20,23H,3-9H2,1-2H3/t11-,13+,14+/m0/s1
InChIKeyACYLFFYBCLBZJW-IACUBPJLSA-N
XLogP2.29
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The IUPAC name of (1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol (CID 171159229) is (1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol is Cc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCC(F)(F)CC3)C2)n(C)n1.
What is the InChIKey of (1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The InChIKey is ACYLFFYBCLBZJW-IACUBPJLSA-N. The full InChI is InChI=1S/C16H26F2N4O/c1-10-19-15(22(2)21-10)11-3-4-14(23)13(9-11)20-12-5-7-16(17,18)8-6-12/h11-14,20,23H,3-9H2,1-2H3/t11-,13+,14+/m0/s1.
What are the key properties of (1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
(1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol has a molecular weight of 328.41 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol is sourced from PubChem (CID 171159229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).