trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C28H27F2N5O4 — CID 129256313

IUPACtrans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1
InChIInChI=1S/C28H27F2N5O4/c1-34-14-20(13-32-34)22-11-23(22)27(38)33-21-4-2-3-17(10-21)18-5-6-24(19(9-18)12-31)39-25-7-8-35(26(37)15-36)16-28(25,29)30/h2-6,9-10,13-14,22-23,25,36H,7-8,11,15-16H2,1H3,(H,33,38)/t22-,23+,25+/m1/s1
InChIKeyPCAHFEHZRDUDQS-CUYJMHBOSA-N
MW535.55 g/mol
LogP3.31
Rot. Bonds7

About trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 129256313) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID129256313
Molecular FormulaC28H27F2N5O4
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Nametrans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1
InChIInChI=1S/C28H27F2N5O4/c1-34-14-20(13-32-34)22-11-23(22)27(38)33-21-4-2-3-17(10-21)18-5-6-24(19(9-18)12-31)39-25-7-8-35(26(37)15-36)16-28(25,29)30/h2-6,9-10,13-14,22-23,25,36H,7-8,11,15-16H2,1H3,(H,33,38)/t22-,23+,25+/m1/s1
InChIKeyPCAHFEHZRDUDQS-CUYJMHBOSA-N
XLogP3.31
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

trans-N-((trans-4-(3-Cyano-4-methoxyphenyl)cyclohexyl)methyl)-N-(3-(1-cyclopropyl-1H-pyrazol-4-yl)phenyl)-4-hydroxycyclohexanecarboxamide
CID 135329947
N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 11684545
N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928546
N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 68887718
5-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 118189644
5-[1-(2-Hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 118189645
5-[1-[(2R)-1-hydroxypropan-2-yl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 118189646
5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 118189647
5-[1-[(2S)-1-hydroxypropan-2-yl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 118189712
5-[1-(2-Hydroxypropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 123375543
5-[1-(1-Hydroxypropan-2-yl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 123518596
5-[1-(2-Hydroxyethyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 123913315

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 129256313) is trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1.
What is the InChIKey of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is PCAHFEHZRDUDQS-CUYJMHBOSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c1-34-14-20(13-32-34)22-11-23(22)27(38)33-21-4-2-3-17(10-21)18-5-6-24(19(9-18)12-31)39-25-7-8-35(26(37)15-36)16-28(25,29)30/h2-6,9-10,13-14,22-23,25,36H,7-8,11,15-16H2,1H3,(H,33,38)/t22-,23+,25+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[3-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129256313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).