hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate

About hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate

hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate (PubChem CID 118459937) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name	hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate
PubChem CID	118459937
Molecular Formula	C27H29F3N4O4
Molecular Weight	530.55 g/mol
Exact Mass	530.21
IUPAC Name	hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate
SMILES	Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCO)CC3)nc2)c1
InChI	InChI=1S/C27H29F3N4O4/c1-16-11-21(33-24(12-16)34-23-13-20(9-10-31-23)27(28,29)30)18-5-8-22(32-14-18)26(2,37)19-6-3-17(4-7-19)25(36)38-15-35/h5,8-14,17,19,35,37H,3-4,6-7,15H2,1-2H3,(H,31,33,34)/t17?,19?,26-/m1/s1
InChIKey	FMOYLEZMZDMZCZ-VKZJBHIYSA-N
XLogP	5.12
TPSA	117.46 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate?

The IUPAC name of hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate (CID 118459937) is hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate?

The canonical SMILES for hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCO)CC3)nc2)c1.

What is the InChIKey of hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate?

The InChIKey is FMOYLEZMZDMZCZ-VKZJBHIYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-16-11-21(33-24(12-16)34-23-13-20(9-10-31-23)27(28,29)30)18-5-8-22(32-14-18)26(2,37)19-6-3-17(4-7-19)25(36)38-15-35/h5,8-14,17,19,35,37H,3-4,6-7,15H2,1-2H3,(H,31,33,34)/t17?,19?,26-/m1/s1.

What are the key properties of hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate?

hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 530.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxymethyl 4-[(1R)-1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118459937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).