(2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide

C21H21F5N6O — CID 167286834

IUPAC(2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCN1NN=C(c2ccc([C@@H](C(=O)Nc3ccc(C(F)(F)F)nc3)[C@H]3CCC(F)(F)C3)cc2)N1
InChIInChI=1S/C21H21F5N6O/c1-32-30-18(29-31-32)13-4-2-12(3-5-13)17(14-8-9-20(22,23)10-14)19(33)28-15-6-7-16(27-11-15)21(24,25)26/h2-7,11,14,17,31H,8-10H2,1H3,(H,28,33)(H,29,30)/t14-,17+/m0/s1
InChIKeyYCHJDYAVVDZRAU-WMLDXEAASA-N
MW468.43 g/mol
LogP3.87
Rot. Bonds5

About (2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide

(2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 167286834) has the molecular formula C21H21F5N6O and a molecular weight of 468.43 g/mol. Its IUPAC name is (2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID167286834
Molecular FormulaC21H21F5N6O
Molecular Weight468.43 g/mol
Exact Mass468.17
IUPAC Name(2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCN1NN=C(c2ccc([C@@H](C(=O)Nc3ccc(C(F)(F)F)nc3)[C@H]3CCC(F)(F)C3)cc2)N1
InChIInChI=1S/C21H21F5N6O/c1-32-30-18(29-31-32)13-4-2-12(3-5-13)17(14-8-9-20(22,23)10-14)19(33)28-15-6-7-16(27-11-15)21(24,25)26/h2-7,11,14,17,31H,8-10H2,1H3,(H,28,33)(H,29,30)/t14-,17+/m0/s1
InChIKeyYCHJDYAVVDZRAU-WMLDXEAASA-N
XLogP3.87
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 166456606
2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide
CID 166456807
2-piperazin-1-yl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 82795400
N-(5-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
CID 166456724
2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 82706557
(2S)-N-(6-chloropyrazin-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
CID 166456823
2-(3,3-difluorocyclopentyl)-N-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
CID 166456610
(2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
CID 166456667
N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 59578511
2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 172726871
(2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 166456764
N-[6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide
CID 82707218

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of (2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 167286834) is (2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for (2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for (2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide is CN1NN=C(c2ccc([C@@H](C(=O)Nc3ccc(C(F)(F)F)nc3)[C@H]3CCC(F)(F)C3)cc2)N1.
What is the InChIKey of (2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is YCHJDYAVVDZRAU-WMLDXEAASA-N. The full InChI is InChI=1S/C21H21F5N6O/c1-32-30-18(29-31-32)13-4-2-12(3-5-13)17(14-8-9-20(22,23)10-14)19(33)28-15-6-7-16(27-11-15)21(24,25)26/h2-7,11,14,17,31H,8-10H2,1H3,(H,28,33)(H,29,30)/t14-,17+/m0/s1.
What are the key properties of (2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
(2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 468.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyl-1,3-dihydrotetrazol-5-yl)phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 167286834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).