2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide

C29H31BrFN3O2 — CID 77423222

IUPAC2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
SMILESO=C(NC(c1ccncc1)c1ccc(F)cc1)C1CCC(N2CCOCC2)CC1c1ccc(Br)cc1
InChIInChI=1S/C29H31BrFN3O2/c30-23-5-1-20(2-6-23)27-19-25(34-15-17-36-18-16-34)9-10-26(27)29(35)33-28(22-11-13-32-14-12-22)21-3-7-24(31)8-4-21/h1-8,11-14,25-28H,9-10,15-19H2,(H,33,35)
InChIKeyRTADBSPAHNCVJT-UHFFFAOYSA-N
MW552.49 g/mol
LogP5.47
Rot. Bonds6

About 2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide

2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide (PubChem CID 77423222) has the molecular formula C29H31BrFN3O2 and a molecular weight of 552.49 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
PubChem CID77423222
Molecular FormulaC29H31BrFN3O2
Molecular Weight552.49 g/mol
Exact Mass551.16
IUPAC Name2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
SMILESO=C(NC(c1ccncc1)c1ccc(F)cc1)C1CCC(N2CCOCC2)CC1c1ccc(Br)cc1
InChIInChI=1S/C29H31BrFN3O2/c30-23-5-1-20(2-6-23)27-19-25(34-15-17-36-18-16-34)9-10-26(27)29(35)33-28(22-11-13-32-14-12-22)21-3-7-24(31)8-4-21/h1-8,11-14,25-28H,9-10,15-19H2,(H,33,35)
InChIKeyRTADBSPAHNCVJT-UHFFFAOYSA-N
XLogP5.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-fluoropyridin-4-yl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 54670056
Cyclohexane carboxamide derivative 2
CID 54670150
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 68199735
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 68199737
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 68199741
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(3-chloro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 68199726
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-pyrazin-2-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 68199728
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 72547496
(1R,2R,4R)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-yl-2-phenylcyclohexane-1-carboxamide
CID 84973024
Pmid24157366C35
CID 76166065
2-(4-bromophenyl)-N-[(4-fluorophenyl)-(2-fluoro-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 76166100
2-(4-fluoro-3-morpholin-4-ylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 42640774

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide (CID 77423222) is 2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide is O=C(NC(c1ccncc1)c1ccc(F)cc1)C1CCC(N2CCOCC2)CC1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
The InChIKey is RTADBSPAHNCVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrFN3O2/c30-23-5-1-20(2-6-23)27-19-25(34-15-17-36-18-16-34)9-10-26(27)29(35)33-28(22-11-13-32-14-12-22)21-3-7-24(31)8-4-21/h1-8,11-14,25-28H,9-10,15-19H2,(H,33,35).
What are the key properties of 2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide has a molecular weight of 552.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-4-morpholin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 77423222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).