(2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide

C25H22ClF5N4O3 — CID 58920232

IUPAC(2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide
SMILESC[C@@H](C(=O)N)NC(=O)N[C@](CC1=CC=CC=C1)(C2=NC=C(C=C2)Cl)C3=CC(=CC(=C3)F)OC(C(F)F)(F)F
InChIInChI=1S/C25H22ClF5N4O3/c1-14(21(32)36)34-23(37)35-24(12-15-5-3-2-4-6-15,20-8-7-17(26)13-33-20)16-9-18(27)11-19(10-16)38-25(30,31)22(28)29/h2-11,13-14,22H,12H2,1H3,(H2,32,36)(H2,34,35,37)/t14-,24-/m0/s1
InChIKeyRZCZXINTTXJWBP-BSEYFRJRSA-N
MW556.90 g/mol
LogP5.00
Rot. Bonds10

About (2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide

(2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide (PubChem CID 58920232) has the molecular formula C25H22ClF5N4O3 and a molecular weight of 556.90 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide
PubChem CID58920232
Molecular FormulaC25H22ClF5N4O3
Molecular Weight556.90 g/mol
Exact Mass556.13
IUPAC Name(2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide
SMILESC[C@@H](C(=O)N)NC(=O)N[C@](CC1=CC=CC=C1)(C2=NC=C(C=C2)Cl)C3=CC(=CC(=C3)F)OC(C(F)F)(F)F
InChIInChI=1S/C25H22ClF5N4O3/c1-14(21(32)36)34-23(37)35-24(12-15-5-3-2-4-6-15,20-8-7-17(26)13-33-20)16-9-18(27)11-19(10-16)38-25(30,31)22(28)29/h2-11,13-14,22H,12H2,1H3,(H2,32,36)(H2,34,35,37)/t14-,24-/m0/s1
InChIKeyRZCZXINTTXJWBP-BSEYFRJRSA-N
XLogP5.00
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity807

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.90
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide?
The IUPAC name of (2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide (CID 58920232) is (2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide is C[C@@H](C(=O)N)NC(=O)N[C@](CC1=CC=CC=C1)(C2=NC=C(C=C2)Cl)C3=CC(=CC(=C3)F)OC(C(F)F)(F)F.
What is the InChIKey of (2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide?
The InChIKey is RZCZXINTTXJWBP-BSEYFRJRSA-N. The full InChI is InChI=1S/C25H22ClF5N4O3/c1-14(21(32)36)34-23(37)35-24(12-15-5-3-2-4-6-15,20-8-7-17(26)13-33-20)16-9-18(27)11-19(10-16)38-25(30,31)22(28)29/h2-11,13-14,22H,12H2,1H3,(H2,32,36)(H2,34,35,37)/t14-,24-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide?
(2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide has a molecular weight of 556.90 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide is sourced from PubChem (CID 58920232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).