(2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide

C23H25ClF2N6O3 — CID 178109558

IUPAC(2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide
SMILESCC1CN(c2ccc(NC(=O)[C@H](CC(F)F)Oc3ccc(Cl)cc3)c(-c3nn[nH]n3)c2)C[C@H](C)O1
InChIInChI=1S/C23H25ClF2N6O3/c1-13-11-32(12-14(2)34-13)16-5-8-19(18(9-16)22-28-30-31-29-22)27-23(33)20(10-21(25)26)35-17-6-3-15(24)4-7-17/h3-9,13-14,20-21H,10-12H2,1-2H3,(H,27,33)(H,28,29,30,31)/t13-,14?,20-/m0/s1
InChIKeyDXRMZGHTGNZXPU-PAYXGYOQSA-N
MW506.94 g/mol
LogP4.18
Rot. Bonds8

About (2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide

(2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide (PubChem CID 178109558) has the molecular formula C23H25ClF2N6O3 and a molecular weight of 506.94 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide
PubChem CID178109558
Molecular FormulaC23H25ClF2N6O3
Molecular Weight506.94 g/mol
Exact Mass506.16
IUPAC Name(2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide
SMILESCC1CN(c2ccc(NC(=O)[C@H](CC(F)F)Oc3ccc(Cl)cc3)c(-c3nn[nH]n3)c2)C[C@H](C)O1
InChIInChI=1S/C23H25ClF2N6O3/c1-13-11-32(12-14(2)34-13)16-5-8-19(18(9-16)22-28-30-31-29-22)27-23(33)20(10-21(25)26)35-17-6-3-15(24)4-7-17/h3-9,13-14,20-21H,10-12H2,1-2H3,(H,27,33)(H,28,29,30,31)/t13-,14?,20-/m0/s1
InChIKeyDXRMZGHTGNZXPU-PAYXGYOQSA-N
XLogP4.18
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide (CID 178109558) is (2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide is CC1CN(c2ccc(NC(=O)[C@H](CC(F)F)Oc3ccc(Cl)cc3)c(-c3nn[nH]n3)c2)C[C@H](C)O1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide?
The InChIKey is DXRMZGHTGNZXPU-PAYXGYOQSA-N. The full InChI is InChI=1S/C23H25ClF2N6O3/c1-13-11-32(12-14(2)34-13)16-5-8-19(18(9-16)22-28-30-31-29-22)27-23(33)20(10-21(25)26)35-17-6-3-15(24)4-7-17/h3-9,13-14,20-21H,10-12H2,1-2H3,(H,27,33)(H,28,29,30,31)/t13-,14?,20-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide?
(2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide has a molecular weight of 506.94 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide is sourced from PubChem (CID 178109558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).