CID 88537964

C30H32BF6N4O — CID 88537964

IUPAC—
SMILESC[B]c1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2C[C@@H](CC)N(C(C)=O)[C@@H](Cc3ccccc3)C2)nc1
InChIInChI=1S/C30H32BF6N4O/c1-4-25-14-26(15-27(41(25)19(2)42)12-20-8-6-5-7-9-20)40(28-38-16-24(31-3)17-39-28)18-21-10-22(29(32,33)34)13-23(11-21)30(35,36)37/h5-11,13,16-17,25-27H,4,12,14-15,18H2,1-3H3/t25-,26+,27+/m1/s1
InChIKeyKUKRVADQPBYGAA-PVHODMMVSA-N
MW589.41 g/mol
LogP6.30
Rot. Bonds8

About CID 88537964

CID 88537964 (PubChem CID 88537964) has the molecular formula C30H32BF6N4O and a molecular weight of 589.41 g/mol.

Molecular Properties

Compound NameCID 88537964
PubChem CID88537964
Molecular FormulaC30H32BF6N4O
Molecular Weight589.41 g/mol
Exact Mass589.26
IUPAC Name—
SMILESC[B]c1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2C[C@@H](CC)N(C(C)=O)[C@@H](Cc3ccccc3)C2)nc1
InChIInChI=1S/C30H32BF6N4O/c1-4-25-14-26(15-27(41(25)19(2)42)12-20-8-6-5-7-9-20)40(28-38-16-24(31-3)17-39-28)18-21-10-22(29(32,33)34)13-23(11-21)30(35,36)37/h5-11,13,16-17,25-27H,4,12,14-15,18H2,1-3H3/t25-,26+,27+/m1/s1
InChIKeyKUKRVADQPBYGAA-PVHODMMVSA-N
XLogP6.30
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.41
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate
CID 76675986
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87152429
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 76593111
4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 134575029
propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 68851071
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid
CID 151361033
tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate
CID 143612485
[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone
CID 134485149
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine
CID 143612405
[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone
CID 134485204
tert-butyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143801964

Frequently Asked Questions

What is the IUPAC name of CID 88537964?
The IUPAC name of CID 88537964 (CID 88537964) is not available.
What is the SMILES notation for CID 88537964?
The canonical SMILES for CID 88537964 is C[B]c1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2C[C@@H](CC)N(C(C)=O)[C@@H](Cc3ccccc3)C2)nc1.
What is the InChIKey of CID 88537964?
The InChIKey is KUKRVADQPBYGAA-PVHODMMVSA-N. The full InChI is InChI=1S/C30H32BF6N4O/c1-4-25-14-26(15-27(41(25)19(2)42)12-20-8-6-5-7-9-20)40(28-38-16-24(31-3)17-39-28)18-21-10-22(29(32,33)34)13-23(11-21)30(35,36)37/h5-11,13,16-17,25-27H,4,12,14-15,18H2,1-3H3/t25-,26+,27+/m1/s1.
What are the key properties of CID 88537964?
CID 88537964 has a molecular weight of 589.41 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88537964 is sourced from PubChem (CID 88537964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).