(S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

C30H28ClF6N5O — CID 138805865

IUPAC(S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCn1cncc1[C@@](O)(c1ccnc(C(F)(F)F)c1)c1ccc2nc(C3CC3)c(CN3CCC(C(F)(F)F)CC3)c(Cl)c2c1
InChIInChI=1S/C30H28ClF6N5O/c1-41-16-38-14-25(41)28(43,20-6-9-39-24(13-20)30(35,36)37)19-4-5-23-21(12-19)26(31)22(27(40-23)17-2-3-17)15-42-10-7-18(8-11-42)29(32,33)34/h4-6,9,12-14,16-18,43H,2-3,7-8,10-11,15H2,1H3/t28-/m0/s1
InChIKeyRRJUWNGCPKSXSF-NDEPHWFRSA-N
MW624.03 g/mol
LogP6.97
Rot. Bonds6

About (S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

(S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 138805865) has the molecular formula C30H28ClF6N5O and a molecular weight of 624.03 g/mol. Its IUPAC name is (S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

Compound Name(S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
PubChem CID138805865
Molecular FormulaC30H28ClF6N5O
Molecular Weight624.03 g/mol
Exact Mass623.19
IUPAC Name(S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCn1cncc1[C@@](O)(c1ccnc(C(F)(F)F)c1)c1ccc2nc(C3CC3)c(CN3CCC(C(F)(F)F)CC3)c(Cl)c2c1
InChIInChI=1S/C30H28ClF6N5O/c1-41-16-38-14-25(41)28(43,20-6-9-39-24(13-20)30(35,36)37)19-4-5-23-21(12-19)26(31)22(27(40-23)17-2-3-17)15-42-10-7-18(8-11-42)29(32,33)34/h4-6,9,12-14,16-18,43H,2-3,7-8,10-11,15H2,1H3/t28-/m0/s1
InChIKeyRRJUWNGCPKSXSF-NDEPHWFRSA-N
XLogP6.97
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.03
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The IUPAC name of (S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 138805865) is (S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.
What is the SMILES notation for (S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The canonical SMILES for (S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is Cn1cncc1[C@@](O)(c1ccnc(C(F)(F)F)c1)c1ccc2nc(C3CC3)c(CN3CCC(C(F)(F)F)CC3)c(Cl)c2c1.
What is the InChIKey of (S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The InChIKey is RRJUWNGCPKSXSF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H28ClF6N5O/c1-41-16-38-14-25(41)28(43,20-6-9-39-24(13-20)30(35,36)37)19-4-5-23-21(12-19)26(31)22(27(40-23)17-2-3-17)15-42-10-7-18(8-11-42)29(32,33)34/h4-6,9,12-14,16-18,43H,2-3,7-8,10-11,15H2,1H3/t28-/m0/s1.
What are the key properties of (S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
(S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 624.03 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-chloro-2-cyclopropyl-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 138805865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).