N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

C24H25F4N3O4 — CID 129260989

IUPACN-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)C3CC3C(F)(F)F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C24H25F4N3O4/c1-13-8-14(2-3-19(13)35-20-5-7-31(11-18(20)25)22(33)12-32)15-4-6-29-21(9-15)30-23(34)16-10-17(16)24(26,27)28/h2-4,6,8-9,16-18,20,32H,5,7,10-12H2,1H3,(H,29,30,34)/t16?,17?,18-,20+/m1/s1
InChIKeyGWQXVAQJAWCHGQ-ZZVGESKWSA-N
MW495.47 g/mol
LogP3.50
Rot. Bonds6

About N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 129260989) has the molecular formula C24H25F4N3O4 and a molecular weight of 495.47 g/mol. Its IUPAC name is N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID129260989
Molecular FormulaC24H25F4N3O4
Molecular Weight495.47 g/mol
Exact Mass495.18
IUPAC NameN-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)C3CC3C(F)(F)F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C24H25F4N3O4/c1-13-8-14(2-3-19(13)35-20-5-7-31(11-18(20)25)22(33)12-32)15-4-6-29-21(9-15)30-23(34)16-10-17(16)24(26,27)28/h2-4,6,8-9,16-18,20,32H,5,7,10-12H2,1H3,(H,29,30,34)/t16?,17?,18-,20+/m1/s1
InChIKeyGWQXVAQJAWCHGQ-ZZVGESKWSA-N
XLogP3.50
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129261128
N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide
CID 129261153
N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(1-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
CID 129261041
trans-(1R,2R)-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxamide
CID 129261073
trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide
CID 129261127
(2R)-2-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 129256398
tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 140792799
2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129270579
(2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate
CID 145336296
N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide
CID 129270661
trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 129243982
1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129244355

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 129260989) is N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is Cc1cc(-c2ccnc(NC(=O)C3CC3C(F)(F)F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is GWQXVAQJAWCHGQ-ZZVGESKWSA-N. The full InChI is InChI=1S/C24H25F4N3O4/c1-13-8-14(2-3-19(13)35-20-5-7-31(11-18(20)25)22(33)12-32)15-4-6-29-21(9-15)30-23(34)16-10-17(16)24(26,27)28/h2-4,6,8-9,16-18,20,32H,5,7,10-12H2,1H3,(H,29,30,34)/t16?,17?,18-,20+/m1/s1.
What are the key properties of N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 495.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129260989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).