(1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C16H27F2N3O — CID 124875538

IUPAC(1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)NCC1CCC(F)(F)CC1)CC2
InChIInChI=1S/C16H27F2N3O/c1-20-13-2-3-14(20)11-21(9-6-13)15(22)19-10-12-4-7-16(17,18)8-5-12/h12-14H,2-11H2,1H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyYTMPBURVWMIUTL-KBPBESRZSA-N
MW315.41 g/mol
LogP2.69
Rot. Bonds2

About (1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

(1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 124875538) has the molecular formula C16H27F2N3O and a molecular weight of 315.41 g/mol. Its IUPAC name is (1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID124875538
Molecular FormulaC16H27F2N3O
Molecular Weight315.41 g/mol
Exact Mass315.21
IUPAC Name(1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)NCC1CCC(F)(F)CC1)CC2
InChIInChI=1S/C16H27F2N3O/c1-20-13-2-3-14(20)11-21(9-6-13)15(22)19-10-12-4-7-16(17,18)8-5-12/h12-14H,2-11H2,1H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyYTMPBURVWMIUTL-KBPBESRZSA-N
XLogP2.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide
CID 155032846
N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 86800121
3-[(Dimethylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxamide
CID 86801177
9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 91648141
(3S)-3-[(dimethylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxamide
CID 97819588
(3R)-3-[(dimethylamino)methyl]-N-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxamide
CID 97819590
(3S)-N-ethyl-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidine-1-carboxamide
CID 99627722
(3S)-N-ethyl-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidine-1-carboxamide
CID 99627727
9-methyl-N-(2,2,2-trifluoroethyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 113246476
2-methyl-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 113463023
N-(2,2,2-trifluoroethyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 116013396
N-ethyl-3-[[3-(trifluoromethyl)cyclohexyl]amino]pyrrolidine-1-carboxamide
CID 121520127

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of (1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 124875538) is (1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for (1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CN1[C@H]2CC[C@H]1CN(C(=O)NCC1CCC(F)(F)CC1)CC2.
What is the InChIKey of (1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is YTMPBURVWMIUTL-KBPBESRZSA-N. The full InChI is InChI=1S/C16H27F2N3O/c1-20-13-2-3-14(20)11-21(9-6-13)15(22)19-10-12-4-7-16(17,18)8-5-12/h12-14H,2-11H2,1H3,(H,19,22)/t13-,14-/m0/s1.
What are the key properties of (1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
(1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 315.41 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-[(4,4-difluorocyclohexyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 124875538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).