N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide

C16H28F2N2O — CID 106611938

IUPACN-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide
SMILESCCCCN(CC1CCCN1)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H28F2N2O/c1-2-3-11-20(12-14-5-4-10-19-14)15(21)13-6-8-16(17,18)9-7-13/h13-14,19H,2-12H2,1H3
InChIKeyIPCOCZBWPQAGDU-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.19
Rot. Bonds6

About N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide

N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 106611938) has the molecular formula C16H28F2N2O and a molecular weight of 302.41 g/mol. Its IUPAC name is N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide
PubChem CID106611938
Molecular FormulaC16H28F2N2O
Molecular Weight302.41 g/mol
Exact Mass302.22
IUPAC NameN-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide
SMILESCCCCN(CC1CCCN1)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H28F2N2O/c1-2-3-11-20(12-14-5-4-10-19-14)15(21)13-6-8-16(17,18)9-7-13/h13-14,19H,2-12H2,1H3
InChIKeyIPCOCZBWPQAGDU-UHFFFAOYSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-2-cyclohexyl-1-(pyrrolidin-1-yl)ethan-1-one
CID 23646031
N-(Trans-4-{(1s,2s)-2-Amino-3-[(3s)-3-Fluoropyrrolidin-1-Yl]-1-Methyl-3-Oxopropyl}cyclohexyl)-N-Methylacetamide
CID 16122596
(S)-2-amino-2-cyclohexyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone
CID 9838664
(2S)-2-amino-2-cyclohexyl-1-(3-fluoropyrrolidin-1-yl)ethanone
CID 10220206
(S)-2-Amino-2-cyclohexyl-1-((S)-3-fluoro-pyrrolidin-1-yl)-ethanone
CID 44458594
(S)-2-Amino-2-cyclohexyl-1-((R)-3-fluoro-pyrrolidin-1-yl)-ethanone
CID 44458603
(S)-2-Amino-2-cyclohexyl-1-(3,3-difluoro-pyrrolidin-1-yl)-ethanone
CID 44458617
N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide;hydrochloride
CID 17748274
[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
CID 24916923
(S)-2-Amino-2-cyclohexyl-1-((3R,4R)-3,4-difluoro-pyrrolidin-1-yl)-ethanone
CID 44402967
(S)-2-Amino-2-cyclohexyl-1-(3,4-difluoro-pyrrolidin-1-yl)-ethanone
CID 44402971
(S)-2-Amino-2-cyclohexyl-1-(2,3,4,5-tetrafluoro-pyrrolidin-1-yl)-ethanone
CID 44402972

Frequently Asked Questions

What is the IUPAC name of N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide (CID 106611938) is N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide is CCCCN(CC1CCCN1)C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is IPCOCZBWPQAGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N2O/c1-2-3-11-20(12-14-5-4-10-19-14)15(21)13-6-8-16(17,18)9-7-13/h13-14,19H,2-12H2,1H3.
What are the key properties of N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide?
N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 302.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,4-difluoro-N-(pyrrolidin-2-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 106611938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).