N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide

C20H15F8N5O2 — CID 177050182

IUPACN-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(F)(F)c1cc(-c2nc3c(o2)CCC[C@@H]3NC(=O)c2cn(C(F)(F)F)nc2C(F)(F)F)ccn1
InChIInChI=1S/C20H15F8N5O2/c1-18(21,22)13-7-9(5-6-29-13)17-31-14-11(3-2-4-12(14)35-17)30-16(34)10-8-33(20(26,27)28)32-15(10)19(23,24)25/h5-8,11H,2-4H2,1H3,(H,30,34)/t11-/m0/s1
InChIKeyPEHVDPISTMYYTL-NSHDSACASA-N
MW509.36 g/mol
LogP5.35
Rot. Bonds4

About N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide

N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 177050182) has the molecular formula C20H15F8N5O2 and a molecular weight of 509.36 g/mol. Its IUPAC name is N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID177050182
Molecular FormulaC20H15F8N5O2
Molecular Weight509.36 g/mol
Exact Mass509.11
IUPAC NameN-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(F)(F)c1cc(-c2nc3c(o2)CCC[C@@H]3NC(=O)c2cn(C(F)(F)F)nc2C(F)(F)F)ccn1
InChIInChI=1S/C20H15F8N5O2/c1-18(21,22)13-7-9(5-6-29-13)17-31-14-11(3-2-4-12(14)35-17)30-16(34)10-8-33(20(26,27)28)32-15(10)19(23,24)25/h5-8,11H,2-4H2,1H3,(H,30,34)/t11-/m0/s1
InChIKeyPEHVDPISTMYYTL-NSHDSACASA-N
XLogP5.35
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide (CID 177050182) is N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide is CC(F)(F)c1cc(-c2nc3c(o2)CCC[C@@H]3NC(=O)c2cn(C(F)(F)F)nc2C(F)(F)F)ccn1.
What is the InChIKey of N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PEHVDPISTMYYTL-NSHDSACASA-N. The full InChI is InChI=1S/C20H15F8N5O2/c1-18(21,22)13-7-9(5-6-29-13)17-31-14-11(3-2-4-12(14)35-17)30-16(34)10-8-33(20(26,27)28)32-15(10)19(23,24)25/h5-8,11H,2-4H2,1H3,(H,30,34)/t11-/m0/s1.
What are the key properties of N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide?
N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 509.36 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,3-bis(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 177050182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).