N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide

C30H29FN2O — CID 121329967

IUPACN-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C30H29FN2O/c1-20(33-30(34)25-13-9-23(10-14-25)22-5-3-2-4-6-22)21-7-11-24(12-8-21)27-17-18-32-29-16-15-26(31)19-28(27)29/h2-6,9-10,13-21,24H,7-8,11-12H2,1H3,(H,33,34)/t20-,21?,24?/m1/s1
InChIKeyYLKLADCUHQUIFY-UZGSZPBKSA-N
MW452.57 g/mol
LogP7.13
Rot. Bonds5

About N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide

N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide (PubChem CID 121329967) has the molecular formula C30H29FN2O and a molecular weight of 452.57 g/mol. Its IUPAC name is N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide
PubChem CID121329967
Molecular FormulaC30H29FN2O
Molecular Weight452.57 g/mol
Exact Mass452.23
IUPAC NameN-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C30H29FN2O/c1-20(33-30(34)25-13-9-23(10-14-25)22-5-3-2-4-6-22)21-7-11-24(12-8-21)27-17-18-32-29-16-15-26(31)19-28(27)29/h2-6,9-10,13-21,24H,7-8,11-12H2,1H3,(H,33,34)/t20-,21?,24?/m1/s1
InChIKeyYLKLADCUHQUIFY-UZGSZPBKSA-N
XLogP7.13
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide?
The IUPAC name of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide (CID 121329967) is N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide?
The canonical SMILES for N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide is C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide?
The InChIKey is YLKLADCUHQUIFY-UZGSZPBKSA-N. The full InChI is InChI=1S/C30H29FN2O/c1-20(33-30(34)25-13-9-23(10-14-25)22-5-3-2-4-6-22)21-7-11-24(12-8-21)27-17-18-32-29-16-15-26(31)19-28(27)29/h2-6,9-10,13-21,24H,7-8,11-12H2,1H3,(H,33,34)/t20-,21?,24?/m1/s1.
What are the key properties of N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide?
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide has a molecular weight of 452.57 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide is sourced from PubChem (CID 121329967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).