N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide

C22H28F3N3O — CID 147857261

IUPACN-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide
SMILESO=C(N[C@H]1CCCN(c2cccc(C(F)(F)F)n2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F3N3O/c23-22(24,25)18-4-1-5-19(27-18)28-6-2-3-17(13-28)26-20(29)21-10-14-7-15(11-21)9-16(8-14)12-21/h1,4-5,14-17H,2-3,6-13H2,(H,26,29)/t14?,15?,16?,17-,21?/m0/s1
InChIKeyHVZAVSRGZHBSMS-HQHQJUQOSA-N
MW407.48 g/mol
LogP4.40
Rot. Bonds3

About N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide

N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide (PubChem CID 147857261) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide
PubChem CID147857261
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC NameN-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide
SMILESO=C(N[C@H]1CCCN(c2cccc(C(F)(F)F)n2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F3N3O/c23-22(24,25)18-4-1-5-19(27-18)28-6-2-3-17(13-28)26-20(29)21-10-14-7-15(11-21)9-16(8-14)12-21/h1,4-5,14-17H,2-3,6-13H2,(H,26,29)/t14?,15?,16?,17-,21?/m0/s1
InChIKeyHVZAVSRGZHBSMS-HQHQJUQOSA-N
XLogP4.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 115538400
methyl 2-methyl-2-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanoate
CID 133444594
2-(3-bromopiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 80672529
morpholin-4-yl-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
CID 155975820
N-[1-[5-(4-chlorophenyl)-2-pyridinyl]piperidin-3-yl]-4-hydroxyadamantane-1-carboxamide
CID 68876315
N-[(3R)-1-(6-methyl-2-pyridinyl)piperidin-3-yl]acetamide
CID 124519191
3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane
CID 133311270
methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 58656228
(2R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 120965085
[1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 69034315
(2R)-N-cyclopropyl-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 94810988
2-morpholin-4-yl-N-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyrimidin-4-amine
CID 172902096

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide (CID 147857261) is N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide is O=C(N[C@H]1CCCN(c2cccc(C(F)(F)F)n2)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide?
The InChIKey is HVZAVSRGZHBSMS-HQHQJUQOSA-N. The full InChI is InChI=1S/C22H28F3N3O/c23-22(24,25)18-4-1-5-19(27-18)28-6-2-3-17(13-28)26-20(29)21-10-14-7-15(11-21)9-16(8-14)12-21/h1,4-5,14-17H,2-3,6-13H2,(H,26,29)/t14?,15?,16?,17-,21?/m0/s1.
What are the key properties of N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide?
N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide has a molecular weight of 407.48 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 147857261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).