(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide

C23H22ClF6N3O2S — CID 168511525

IUPAC(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide
SMILESC[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cccnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C23H22ClF6N3O2S/c1-21(14-3-2-12-31-13-14,20(35)32-15-8-10-22(26,27)11-9-15)33(19(34)18(24)25)16-4-6-17(7-5-16)36-23(28,29)30/h2-7,12-13,15,18H,8-11H2,1H3,(H,32,35)/t18-,21-/m0/s1
InChIKeyONVDHHYTNVQHGN-RXVVDRJESA-N
MW553.96 g/mol
LogP6.17
Rot. Bonds7

About (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide (PubChem CID 168511525) has the molecular formula C23H22ClF6N3O2S and a molecular weight of 553.96 g/mol. Its IUPAC name is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide
PubChem CID168511525
Molecular FormulaC23H22ClF6N3O2S
Molecular Weight553.96 g/mol
Exact Mass553.10
IUPAC Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide
SMILESC[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cccnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C23H22ClF6N3O2S/c1-21(14-3-2-12-31-13-14,20(35)32-15-8-10-22(26,27)11-9-15)33(19(34)18(24)25)16-4-6-17(7-5-16)36-23(28,29)30/h2-7,12-13,15,18H,8-11H2,1H3,(H,32,35)/t18-,21-/m0/s1
InChIKeyONVDHHYTNVQHGN-RXVVDRJESA-N
XLogP6.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.96
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide?
The IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide (CID 168511525) is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide.
What is the SMILES notation for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide?
The canonical SMILES for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide is C[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cccnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide?
The InChIKey is ONVDHHYTNVQHGN-RXVVDRJESA-N. The full InChI is InChI=1S/C23H22ClF6N3O2S/c1-21(14-3-2-12-31-13-14,20(35)32-15-8-10-22(26,27)11-9-15)33(19(34)18(24)25)16-4-6-17(7-5-16)36-23(28,29)30/h2-7,12-13,15,18H,8-11H2,1H3,(H,32,35)/t18-,21-/m0/s1.
What are the key properties of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide?
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide has a molecular weight of 553.96 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide is sourced from PubChem (CID 168511525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).