(2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide

C33H32ClF4N5O4 — CID 144779398

IUPAC(2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide
SMILESCC1([C@@H](C(=O)NC2CCC(F)(F)CC2)N(C(=O)C[C@@H]2CCOC(=O)N2c2cc(C#N)ccn2)c2cc(F)cc(F)c2)C=CC=CC1Cl
InChIInChI=1S/C33H32ClF4N5O4/c1-32(9-3-2-4-26(32)34)29(30(45)41-23-5-10-33(37,38)11-6-23)43(25-16-21(35)15-22(36)17-25)28(44)18-24-8-13-47-31(46)42(24)27-14-20(19-39)7-12-40-27/h2-4,7,9,12,14-17,23-24,26,29H,5-6,8,10-11,13,18H2,1H3,(H,41,45)/t24-,26?,29+,32?/m0/s1
InChIKeyRAQGURPMKISXIZ-ICKOSDCDSA-N
MW674.10 g/mol
LogP6.17
Rot. Bonds8

About (2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide

(2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide (PubChem CID 144779398) has the molecular formula C33H32ClF4N5O4 and a molecular weight of 674.10 g/mol. Its IUPAC name is (2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide.

Molecular Properties

Compound Name(2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide
PubChem CID144779398
Molecular FormulaC33H32ClF4N5O4
Molecular Weight674.10 g/mol
Exact Mass673.21
IUPAC Name(2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide
SMILESCC1([C@@H](C(=O)NC2CCC(F)(F)CC2)N(C(=O)C[C@@H]2CCOC(=O)N2c2cc(C#N)ccn2)c2cc(F)cc(F)c2)C=CC=CC1Cl
InChIInChI=1S/C33H32ClF4N5O4/c1-32(9-3-2-4-26(32)34)29(30(45)41-23-5-10-33(37,38)11-6-23)43(25-16-21(35)15-22(36)17-25)28(44)18-24-8-13-47-31(46)42(24)27-14-20(19-39)7-12-40-27/h2-4,7,9,12,14-17,23-24,26,29H,5-6,8,10-11,13,18H2,1H3,(H,41,45)/t24-,26?,29+,32?/m0/s1
InChIKeyRAQGURPMKISXIZ-ICKOSDCDSA-N
XLogP6.17
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.10
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide?
The IUPAC name of (2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide (CID 144779398) is (2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide.
What is the SMILES notation for (2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide?
The canonical SMILES for (2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide is CC1([C@@H](C(=O)NC2CCC(F)(F)CC2)N(C(=O)C[C@@H]2CCOC(=O)N2c2cc(C#N)ccn2)c2cc(F)cc(F)c2)C=CC=CC1Cl.
What is the InChIKey of (2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide?
The InChIKey is RAQGURPMKISXIZ-ICKOSDCDSA-N. The full InChI is InChI=1S/C33H32ClF4N5O4/c1-32(9-3-2-4-26(32)34)29(30(45)41-23-5-10-33(37,38)11-6-23)43(25-16-21(35)15-22(36)17-25)28(44)18-24-8-13-47-31(46)42(24)27-14-20(19-39)7-12-40-27/h2-4,7,9,12,14-17,23-24,26,29H,5-6,8,10-11,13,18H2,1H3,(H,41,45)/t24-,26?,29+,32?/m0/s1.
What are the key properties of (2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide?
(2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide has a molecular weight of 674.10 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-(N-[2-[(4S)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazinan-4-yl]acetyl]-3,5-difluoroanilino)-N-(4,4-difluorocyclohexyl)acetamide is sourced from PubChem (CID 144779398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).