N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide

C18H31F2N3O — CID 122139964

IUPACN-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)N1CCCC(N2CCCC2)CC1
InChIInChI=1S/C18H31F2N3O/c19-18(20)8-5-15(6-9-18)14-21-17(24)23-12-3-4-16(7-13-23)22-10-1-2-11-22/h15-16H,1-14H2,(H,21,24)
InChIKeyHVYVWWWAVVYOQU-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.47
Rot. Bonds3

About N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide

N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide (PubChem CID 122139964) has the molecular formula C18H31F2N3O and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide
PubChem CID122139964
Molecular FormulaC18H31F2N3O
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)N1CCCC(N2CCCC2)CC1
InChIInChI=1S/C18H31F2N3O/c19-18(20)8-5-15(6-9-18)14-21-17(24)23-12-3-4-16(7-13-23)22-10-1-2-11-22/h15-16H,1-14H2,(H,21,24)
InChIKeyHVYVWWWAVVYOQU-UHFFFAOYSA-N
XLogP3.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-4-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
CID 124042384
2-piperidin-4-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 116012910
N-methyl-2-piperidin-4-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 123919640
(2S)-N-(2,2-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 124192462
1-((4,4-Difluorocyclohexyl)methyl)imidazolidin-2-one
CID 139389018
N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide
CID 155032846
4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide
CID 47086954
4-(azepan-1-ylmethyl)-N-[3-(trifluoromethyl)cyclohexyl]piperidine-1-carboxamide
CID 55793808
1-Heptan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 60462529
N-[3-(trifluoromethyl)cyclohexyl]azepane-1-carboxamide
CID 60472077
1-Cyclohexyl-1-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 60482071
N-cyclohexyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 75510269

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide (CID 122139964) is N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide is O=C(NCC1CCC(F)(F)CC1)N1CCCC(N2CCCC2)CC1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide?
The InChIKey is HVYVWWWAVVYOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2N3O/c19-18(20)8-5-15(6-9-18)14-21-17(24)23-12-3-4-16(7-13-23)22-10-1-2-11-22/h15-16H,1-14H2,(H,21,24).
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide?
N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide has a molecular weight of 343.46 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-4-pyrrolidin-1-ylazepane-1-carboxamide is sourced from PubChem (CID 122139964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).